1. Field of the Invention
The invention relates to data processing systems and methods and, particularly, to windows-based software tools for providing a user-friendly environment for the calculation and visualization of atomic electronic structure.
2. Description of the Prior Art
Scientists, engineers and other practitioners in the natural sciences often use a conventional data processing system having one or more atomic structure programs for constructing mathematical models of atoms and ions. These mathematical models are of interest in themselves; they are also the first step in the construction of mathematical models of other forms of matter such as molecules and solids. A typical user of such programs would be, for example, a biochemists in a pharmaceutical firm who may employ several atomic structure programs along with other molecular-modeling techniques in designing new drugs and simulating their effects. Three popular prior art atomic structure programs are the GDFB, REATOM, and MCGDFB programs. These programs are discussed in the following publications: Parpia, F. A., and Mohanty, A. K., "An Atomic Relativistic Multiconfiguration Self-Consistent-Field Method Using Gaussian Basis Sets," May 30, 1991 IBM DSD Technical Report KGN-276; Parpia, F. A., and Mohanty, A. K., "Integral Generation for Relativistic Multiconfiguration Dirac-Fock Calculations Using Gaussian Basis Sets," Aug. 14, 1991 IBM DSD Technical Report; and Parpia, F. A., and Mohanty, A. K., "Relativistic basis-set calculations for atoms and Fermi nuclei," Physical Review A, Volume 46, Number 7, Oct. 1, 1992, pp. 3735-3745.
To use these and similar programs, the user must input complicated forms of standard atomic data related to the elements being investigated. Such atomic data are usually obtained from a variety of sources such as scientific encyclopedias, chemical handbooks, professional journals, and the like. After collecting the data, the user must then format it for input to the particular atomic structure programs being used. Next, the user inputs the formatted data, runs the programs and generates the needed output information.
Although existing atomic structure programs have served the purpose, they have not proved entirely satisfactory because they generally have cumbersome user interfaces. Users of these programs, such as the GDFB, REATOM, and MCGDFB programs, cited above, often expend much effort in preparing the program inputs and analyzing the execution results. A typical program user manually enters the program inputs from a conventional computer keyboard. Additionally, the outputs or execution results of prior art programs usually comprise complicated data lists which require extensive analysis for proper interpretation and subsequent use. Consequently, there has been a long recognized need for improved user interfaces that make the tasks involved in the use of atomic structure programs easier and quicker to perform. Our present invention fulfills this need.